Gaussian 09 GINC-KIMIK2031 CBGUSER 000192139 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.12079999999986 1 1 AuxInfo=1/0/N:16,17,14,13,12,15,11,9,8,10,18,7,4,3,2,5,6,1/CRV:1.3,2.3,3.3,4.3,6.3,11.3,17.1/rA:32OOOOOO1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s7s8;s4s9;s1s11;s7;s7;s13;s14;s15s16;s5s6s15;s8;s9;s10;s11;s12;s12;s2;s3;s13;s14;s4;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27066.inp" -scrdir="/scratch/" chk=000192139.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 10 12 8 25 9 26 11 29 18 32 18 10 13 14 9 10 19 11 20 21 12 22 23 24 15 27 16 28 17 18 17 30 31 1.426 1.4529 1.428 0.9987 1.4109 1.0003 1.4328 0.9855 1.3668 1.008 1.2013 1.5208 1.379 1.3849 1.5511 1.5478 1.117 1.5472 1.1178 1.1224 1.5329 1.1172 1.1068 1.1121 1.3979 1.1204 1.3919 1.1115 1.4043 1.4969 1.4008 1.101 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 8 9 11 18 10 10 13 2 2 2 9 9 10 3 3 3 8 8 11 1 1 1 7 7 8 4 4 4 9 9 12 1 1 1 11 11 23 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 5 5 6 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 25 26 29 32 13 14 14 9 10 19 10 19 19 8 11 20 11 20 20 7 8 21 8 21 21 9 12 22 12 22 22 11 23 24 23 24 24 15 27 27 16 28 28 17 18 18 17 30 30 16 31 31 6 15 15 115.8613 110.1763 110.8368 111.16 112.6897 118.5095 120.734 120.756 110.8489 103.3763 109.2269 110.3253 110.2788 112.6019 108.3574 111.1283 103.6098 109.459 111.668 112.4438 102.6193 111.8863 110.2637 110.2966 108.4277 112.8208 102.9952 110.9256 109.7215 111.6648 110.7503 110.5525 114.005 107.7168 99.9099 112.1776 112.2923 110.0149 119.6317 118.8772 121.4814 120.0162 117.7771 122.2067 120.5478 120.5909 118.8612 120.3973 119.3843 120.2183 118.6467 120.1044 121.2488 123.0525 109.6942 127.2531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 12 12 12 10 10 10 25 25 25 26 26 26 29 29 29 32 32 13 13 13 14 14 14 10 10 14 14 10 10 13 13 2 2 2 10 10 10 19 19 19 2 2 2 9 9 9 19 19 19 3 3 3 8 8 8 20 20 20 4 4 4 9 9 9 22 22 22 7 7 27 27 7 7 28 28 13 13 18 18 13 13 17 17 14 14 30 30 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 10 10 10 12 12 12 8 8 8 9 9 9 11 11 11 18 18 10 10 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 7 8 21 11 23 24 9 10 19 8 11 20 9 12 22 6 15 1 8 21 1 8 21 15 27 15 27 16 28 16 28 3 11 20 3 11 20 3 11 20 1 7 21 1 7 21 1 7 21 4 12 22 4 12 22 4 12 22 1 23 24 1 23 24 1 23 24 17 18 17 18 17 30 17 30 16 31 16 31 5 6 5 6 15 31 15 31 -171.7324 -53.5023 72.9294 50.1793 -74.9945 170.1355 -44.1083 -162.3124 77.6006 77.9554 -42.3441 -163.3198 -154.3303 86.074 -36.3612 0.1654 -179.9881 -177.5542 63.0997 -60.8943 2.708 -116.6381 119.3679 179.4597 -1.6624 -0.8026 178.0754 -179.6185 0.3491 0.6496 -179.3829 69.7656 -168.9001 -43.7259 -176.3395 -55.0052 70.169 -51.3245 70.0099 -164.816 174.5067 -71.9399 49.4785 55.9387 169.492 -69.0896 -67.7412 45.8121 167.2306 52.0591 171.1422 -65.1846 -67.5861 51.4969 175.1701 167.6894 -73.2275 50.4457 65.7359 -171.4938 -46.9815 -48.528 74.2423 -161.2454 -172.3129 -49.5426 74.9697 0.4584 -179.6653 -178.3895 1.4868 -0.1453 179.9027 179.8886 -0.0634 0.0335 179.9215 -179.8449 0.0431 3.1122 -177.0494 -177.0094 2.8289 -0.1895 179.9238 179.7621 -0.1245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 186 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8314 LenP2D= 27377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.16D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00529 0.00618 0.00631 0.00785 0.00845 0.01330 0.01384 0.01593 0.01681 0.01917 0.02050 0.02062 0.02066 0.02075 0.02110 0.02128 0.02149 0.02981 0.03189 0.04633 0.04720 0.04895 0.05099 0.05529 0.05683 0.05822 0.06022 0.06516 0.06793 0.06985 0.07273 0.08140 0.10222 0.10924 0.11855 0.12532 0.15083 0.15741 0.15900 0.16000 0.16002 0.16022 0.16057 0.16366 0.16927 0.17305 0.17470 0.18923 0.21249 0.21944 0.23144 0.23507 0.24737 0.25004 0.25118 0.26396 0.26679 0.27234 0.27914 0.28658 0.31238 0.31615 0.31809 0.31835 0.31897 0.32163 0.32285 0.32597 0.32956 0.33263 0.33368 0.33588 0.36570 0.39835 0.40922 0.41676 0.42283 0.42494 0.43375 0.45409 0.46320 0.46673 0.47672 0.47850 0.48259 0.48768 0.50421 0.51106 0.96035 RFO step: Lambda=-8.62511227D-08. 1 2 0.00125224 0.00000072 0.00000051 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.72239 2.80836 2.74760 1.87781 2.75086 1.88360 2.77956 1.86799 2.62172 1.88074 2.35523 2.85728 2.59796 2.60105 2.92903 2.91699 2.09689 2.91386 2.08835 2.09977 2.91425 2.09555 2.09720 2.07961 2.65375 2.06119 2.65061 2.06077 2.67826 2.83826 2.66657 2.06359 2.06892 1.96950 1.88975 1.87214 1.94543 1.94252 2.06028 2.09381 2.12814 1.93489 1.86247 1.95399 1.90857 1.89597 1.90737 1.88876 1.96586 1.84443 1.92445 1.90910 1.92884 1.84934 1.93770 1.95976 1.93400 1.86570 1.91528 1.81430 1.97644 1.93936 1.92271 1.91441 1.89531 1.96537 1.90261 1.81604 1.91609 1.95545 1.90512 2.08791 2.05537 2.13963 2.09168 2.02096 2.17047 2.08905 2.11764 2.07650 2.08860 2.07666 2.11793 2.08100 2.07505 2.12713 2.18194 1.94200 2.15924 -3.12381 -1.02275 1.12862 0.97212 -1.15879 3.09354 -0.83675 -2.91355 1.28352 1.46110 -0.67099 -2.77860 -2.75698 1.43960 -0.69908 0.00707 -3.13719 -2.86926 1.31046 -0.77590 0.31854 -1.78492 2.41190 -3.09560 0.02101 -0.00118 3.11544 3.09389 -0.06054 0.00036 3.12911 1.09256 -3.03338 -0.90881 3.14136 -0.98457 1.13999 -1.06146 1.09579 -3.06283 3.12190 -1.11117 0.94519 1.02806 3.07817 -1.14865 -1.04525 1.00487 3.06123 0.91907 3.04186 -1.15599 -1.19274 0.93004 3.01538 2.97762 -1.18278 0.90255 1.11149 -3.04842 -0.92865 -0.91183 1.21145 -2.95197 -3.00873 -0.88546 1.23431 0.00215 -3.13896 -3.11321 0.02887 -0.00052 3.13765 -3.12811 0.01006 -0.00231 -3.14112 3.13881 0.00000 0.03156 -3.11265 -3.10955 0.02942 0.00150 3.14022 -3.13659 0.00214 -0.00006 0.00000 0.00006 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00006 0.00007 0.00005 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00002 0.00008 0.00001 -0.00001 0.00002 0.00004 0.00002 0.00003 0.00001 0.00002 0.00014 0.00002 -0.00001 -0.00003 -0.00007 0.00001 -0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00011 -0.00008 -0.00001 -0.00003 -0.00003 -0.00009 0.00006 0.00003 -0.00009 0.00001 0.00003 -0.00002 0.00004 0.00003 0.00001 0.00002 0.00005 -0.00001 -0.00003 -0.00004 -0.00004 0.00006 0.00003 0.00010 -0.00013 -0.00002 0.00008 0.00004 -0.00005 -0.00003 -0.00002 -0.00001 0.00006 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00006 0.00008 -0.00002 -0.00004 0.00006 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00013 0.00026 0.00030 -0.00028 -0.00029 -0.00025 -0.00012 -0.00006 -0.00012 -0.00020 -0.00021 -0.00020 0.00005 0.00002 0.00005 -0.00004 0.00005 -0.00011 -0.00021 -0.00016 -0.00014 -0.00024 -0.00019 -0.00012 -0.00028 -0.00009 -0.00025 0.00014 0.00018 0.00012 0.00015 -0.00011 -0.00008 -0.00016 -0.00016 -0.00013 -0.00021 -0.00011 -0.00008 -0.00016 -0.00018 -0.00013 -0.00025 -0.00007 -0.00002 -0.00014 -0.00012 -0.00008 -0.00019 0.00005 0.00012 0.00007 0.00003 0.00010 0.00005 0.00010 0.00017 0.00012 0.00022 0.00023 0.00020 0.00012 0.00013 0.00009 0.00017 0.00018 0.00014 -0.00003 -0.00002 0.00014 0.00015 -0.00003 -0.00007 -0.00006 -0.00011 0.00011 0.00007 0.00010 0.00006 -0.00006 0.00003 -0.00004 0.00004 -0.00009 -0.00004 -0.00004 0.00001 -0.00002 -0.00002 0.00007 0.00004 -0.00005 0.00001 -0.00005 0.00001 0.00004 0.00003 0.00002 0.00008 0.00006 0.00000 0.00006 -0.00005 -0.00001 0.00000 0.00000 0.00004 -0.00006 0.00003 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00006 -0.00001 0.00002 0.00001 0.00003 -0.00013 0.00005 -0.00001 -0.00011 -0.00003 0.00001 0.00004 -0.00014 0.00000 -0.00007 -0.00003 0.00005 0.00019 0.00000 0.00000 -0.00009 0.00012 0.00000 -0.00005 -0.00011 0.00000 -0.00002 0.00014 -0.00002 0.00002 -0.00019 0.00023 -0.00007 -0.00004 0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00007 0.00015 -0.00008 -0.00006 -0.00001 0.00008 -0.00002 -0.00009 0.00011 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00004 -0.00002 0.00006 -0.00016 -0.00007 -0.00006 0.00010 0.00019 0.00028 -0.00021 -0.00010 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-0.00011 0.00007 0.00007 -0.00023 0.00002 -0.00005 -0.00005 0.00009 0.00022 0.00001 0.00002 -0.00004 0.00011 -0.00003 -0.00009 -0.00015 0.00005 0.00001 0.00023 -0.00015 0.00000 -0.00011 0.00026 -0.00012 -0.00007 0.00002 0.00001 0.00006 -0.00002 -0.00001 -0.00009 0.00016 -0.00010 -0.00009 -0.00007 0.00016 -0.00004 -0.00013 0.00017 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00006 0.00000 0.00006 -0.00003 0.00019 0.00024 -0.00019 -0.00010 0.00003 -0.00033 -0.00016 -0.00042 0.00046 0.00029 0.00041 -0.00228 -0.00226 -0.00237 0.00007 0.00006 0.00168 0.00157 0.00154 0.00102 0.00091 0.00088 -0.00058 -0.00047 0.00010 0.00020 0.00048 0.00053 -0.00020 -0.00015 0.00002 0.00013 0.00007 -0.00012 -0.00001 -0.00007 0.00017 0.00028 0.00022 -0.00046 -0.00047 -0.00052 -0.00017 -0.00018 -0.00023 -0.00038 -0.00039 -0.00044 -0.00009 0.00012 0.00009 -0.00021 0.00000 -0.00002 -0.00019 0.00002 0.00000 0.00013 0.00009 0.00000 0.00015 0.00011 0.00002 0.00017 0.00012 0.00004 0.00005 0.00008 -0.00005 -0.00003 0.00015 0.00003 0.00010 -0.00002 -0.00010 0.00011 -0.00012 0.00009 -0.00008 -0.00009 -0.00006 -0.00006 -0.00001 -0.00022 0.00012 -0.00010 2.72230 2.80832 2.74776 1.87786 2.75080 1.88363 2.77954 1.86802 2.62179 1.88077 2.35527 2.85750 2.59805 2.60104 2.92906 2.91686 2.09689 2.91382 2.08836 2.09982 2.91416 2.09558 2.09719 2.07965 2.65374 2.06121 2.65061 2.06080 2.67824 2.83821 2.66655 2.06360 2.06892 1.96964 1.88954 1.87218 1.94538 1.94238 2.06016 2.09388 2.12821 1.93466 1.86249 1.95394 1.90852 1.89606 1.90759 1.88877 1.96588 1.84440 1.92457 1.90907 1.92875 1.84919 1.93775 1.95978 1.93423 1.86555 1.91528 1.81420 1.97671 1.93924 1.92264 1.91443 1.89531 1.96543 1.90259 1.81603 1.91600 1.95561 1.90502 2.08782 2.05530 2.13979 2.09164 2.02083 2.17064 2.08908 2.11764 2.07646 2.08860 2.07664 2.11794 2.08102 2.07507 2.12709 2.18188 1.94200 2.15930 -3.12384 -1.02256 1.12886 0.97193 -1.15889 3.09357 -0.83708 -2.91371 1.28310 1.46155 -0.67070 -2.77819 -2.75926 1.43734 -0.70145 0.00713 -3.13712 -2.86758 1.31204 -0.77436 0.31956 -1.78401 2.41278 -3.09618 0.02054 -0.00108 3.11564 3.09438 -0.06000 0.00015 3.12896 1.09258 -3.03324 -0.90874 3.14124 -0.98459 1.13992 -1.06129 1.09608 -3.06260 3.12144 -1.11164 0.94468 1.02789 3.07800 -1.14888 -1.04563 1.00448 3.06079 0.91898 3.04198 -1.15590 -1.19295 0.93004 3.01536 2.97743 -1.18276 0.90255 1.11162 -3.04834 -0.92865 -0.91167 1.21155 -2.95195 -3.00857 -0.88534 1.23435 0.00220 -3.13888 -3.11327 0.02884 -0.00037 3.13768 -3.12801 0.01003 -0.00240 -3.14101 3.13869 0.00009 0.03148 -3.11274 -3.10961 0.02936 0.00149 3.14000 -3.13647 0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.004499 0.001252 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.661610e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 10 12 8 25 9 26 11 29 18 32 18 10 13 14 9 10 19 11 20 21 12 22 23 24 15 27 16 28 17 18 17 30 31 1.4406 1.4861 1.454 0.9937 1.4557 0.9968 1.4709 0.9885 1.3874 0.9952 1.2463 1.512 1.3748 1.3764 1.55 1.5436 1.1096 1.5419 1.1051 1.1111 1.5422 1.1089 1.1098 1.1005 1.4043 1.0907 1.4026 1.0905 1.4173 1.5019 1.4111 1.092 1.0948 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 8 9 11 18 10 10 13 2 2 2 9 9 10 3 3 3 8 8 11 1 1 1 7 7 8 4 4 4 9 9 12 1 1 1 11 11 23 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 5 5 6 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 25 26 29 32 13 14 14 9 10 19 10 19 19 8 11 20 11 20 20 7 8 21 8 21 21 9 12 22 12 22 22 11 23 24 23 24 24 15 27 27 16 28 28 17 18 18 17 30 30 16 31 31 6 15 15 112.8438 108.2747 107.2655 111.4647 111.2984 118.0452 119.9665 121.9332 110.8609 106.7119 111.9551 109.3528 108.6311 109.2841 108.218 112.6353 105.6782 110.2631 109.3835 110.5144 105.9593 111.0218 112.2862 110.8099 106.897 109.7374 103.952 113.2419 111.1171 110.1631 109.6875 108.5931 112.6075 109.0117 104.0514 109.7837 112.0388 109.1552 119.6282 117.764 122.5915 119.8445 115.7922 124.3588 119.6935 121.332 118.9745 119.6679 118.9836 121.3482 119.2325 118.8914 121.8758 125.0159 111.2684 123.7155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 12 12 12 10 10 10 25 25 25 26 26 26 29 29 29 32 32 13 13 13 14 14 14 10 10 14 14 10 10 13 13 2 2 2 10 10 10 19 19 19 2 2 2 9 9 9 19 19 19 3 3 3 8 8 8 20 20 20 4 4 4 9 9 9 22 22 22 7 7 27 27 7 7 28 28 13 13 18 18 13 13 17 17 14 14 30 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 10 10 10 12 12 12 8 8 8 9 9 9 11 11 11 18 18 10 10 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 7 8 21 11 23 24 9 10 19 8 11 20 9 12 22 6 15 1 8 21 1 8 21 15 27 15 27 16 28 16 28 3 11 20 3 11 20 3 11 20 1 7 21 1 7 21 1 7 21 4 12 22 4 12 22 4 12 22 1 23 24 1 23 24 1 23 24 17 18 17 18 17 30 17 30 16 31 16 31 5 6 5 6 15 31 15 -178.9811 -58.5993 64.6649 55.6981 -66.3935 177.247 -47.9423 -166.9343 73.5402 83.7146 -38.4449 -159.2021 -157.9635 82.483 -40.0544 0.4048 -179.7477 -164.3965 75.084 -44.4558 18.251 -102.2685 138.1917 -177.365 1.204 -0.0676 178.5014 177.2671 -3.4684 0.0205 179.2849 62.5989 -173.7997 -52.071 179.9866 -56.412 65.3167 -60.8171 62.7843 -175.487 178.8719 -63.6651 54.1556 58.9033 176.3663 -65.813 -59.8882 57.5748 175.3955 52.6591 174.2857 -66.2334 -68.3392 53.2874 172.7684 170.6048 -67.7685 51.7124 63.6838 -174.6617 -53.2079 -52.2437 69.4108 -169.1354 -172.3876 -50.7331 70.7208 0.1231 -179.849 -178.3739 1.654 -0.0298 179.7739 -179.2275 0.5762 -0.1323 -179.9728 179.8405 0.0 1.8082 -178.342 -178.1642 1.6857 0.0857 179.9213 -179.7132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.12079999999986 AuxInfo=1/0/N:16,17,14,13,12,15,11,9,8,10,18,7,4,3,2,5,6,1/CRV:1.3,2.3,3.3,4.3,6.3,11.3,17.1/rA:32OOOOOO1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s7s8;s4s9;s1s11;s7;s7;s13;s14;s15s16;s5s6s15;s8;s9;s10;s11;s12;s12;s2;s3;s13;s14;s4;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.625937 0.000000 4.203690 2.933732 0.000000 3.006613 4.208085 2.660214 0.000000 6.211640 4.149412 7.021200 7.798010 0.000000 7.112335 5.889097 8.597982 8.834459 2.258791 0.000000 2.300803 2.919462 4.908898 4.472280 4.049501 4.814016 0.000000 2.464656 1.428030 2.403184 2.867908 5.106396 6.503481 2.518214 0.000000 2.926649 2.453979 1.410929 2.333238 6.502783 8.027428 3.881181 1.551140 0.000000 1.425973 2.336153 3.767752 3.501129 4.948572 6.131684 1.520771 1.547791 2.543531 0.000000 2.504549 3.789432 2.440988 1.432841 7.568289 8.835064 4.253498 2.529619 1.547231 2.930534 0.000000 1.452914 4.170298 3.786818 2.443697 7.387255 8.471918 3.670606 2.913843 2.548494 2.439627 1.532883 0.000000 3.602324 2.793310 5.380371 5.488831 2.671037 3.643803 1.378995 3.059406 4.545013 2.493255 5.268185 4.881924 0.000000 2.548738 4.218400 5.828055 4.771566 4.913336 5.089054 1.384895 3.566730 4.801284 2.526528 4.785014 3.979852 2.402666 0.000000 4.693952 4.064327 6.636332 6.585952 2.342584 2.420916 2.400371 4.354902 5.877895 3.785125 6.524109 6.068642 1.397861 2.778503 0.000000 3.938202 5.150697 7.001374 5.994452 4.753321 4.311382 2.404945 4.723663 6.075178 3.805547 6.134836 5.363492 2.786470 1.391866 2.412577 0.000000 4.842877 5.104357 7.370141 6.817799 3.643437 2.915306 2.793463 5.061217 6.549737 4.314102 6.908742 6.284449 2.433438 2.423348 1.404327 1.400797 0.000000 6.070630 4.723823 7.482039 7.806786 1.366768 1.201288 3.776241 5.366731 6.873472 5.006493 7.723327 7.389793 2.514842 4.275371 1.496897 3.779450 2.498438 0.000000 2.841465 2.082707 2.610468 2.614518 5.274258 6.405271 2.705660 1.117044 2.203380 2.229890 2.863879 3.375412 3.245155 3.475568 4.325400 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1.23038 1.05218 0.40572 0.44008 0.31347 1.13229 0.85946 0.94824 0.88436 1.20204 1.01722 1.24903 0.42740 0.22744 0.48910 1.13248 0.85915 0.97870 0.84086 1.08998 1.28927 1.02126 0.19757 0.42521 0.33056 1.15933 0.83086 0.84564 0.71115 1.00707 1.00932 1.03488 0.13159 0.05507 0.35750 1.17441 0.81402 0.74750 0.53558 0.86107 0.76747 0.93557 0.05335 -0.00153 0.18144 1.17438 0.81402 0.73974 0.56882 0.85553 0.85636 0.85997 0.07392 0.14256 0.14511 1.17450 0.81394 0.75610 0.57971 0.72943 0.81741 0.96520 -0.01681 0.02073 0.14410 1.17439 0.81413 0.74321 0.56755 0.95313 0.88037 0.73500 0.20701 0.06691 -0.00970 1.17441 0.81411 0.74907 0.61758 0.68118 0.96153 0.95394 0.04470 0.16953 0.16456 1.17444 0.81389 0.76918 0.57556 0.86121 0.95924 0.74234 -0.03186 0.15450 0.15019 1.17445 0.81409 0.77419 0.50697 0.98800 0.83214 0.74213 0.08246 0.06797 0.15388 1.17431 0.81389 0.75806 0.47268 0.90316 0.92525 0.80044 -0.10682 -0.13217 0.18913 1.17436 0.81410 0.75828 0.53783 0.89717 0.96655 0.76532 -0.08647 0.14092 0.19272 1.17446 0.81392 0.76705 0.57815 0.96502 0.91846 0.70296 0.13712 0.00952 0.16912 1.17448 0.81389 0.80632 0.16310 0.89947 0.83584 0.76812 0.12504 0.10786 0.14247 0.50566 0.20100 0.50653 0.20748 0.50145 0.20995 0.50730 0.23685 0.51119 0.25853 0.50734 0.24713 0.46430 0.13544 0.46615 0.15831 0.47731 0.14041 0.48853 0.17437 0.48026 0.13348 0.50228 0.21937 0.49852 0.18945 0.45468 0.12509 -3.0337 2.8297 -1.2248 4.3256 -57.7072 -80.0739 -96.1831 -9.4964 0.2491 2.2329 20.2809 -2.0858 -18.1950 -9.4964 0.2491 2.2329 -128.6557 24.5296 23.0011 66.6631 30.4689 -1.6321 -16.6246 -1.8618 17.7999 6.6341 -4378.2311 -1018.5438 -322.2041 -408.6678 -240.2511 -158.5119 62.3528 -99.3265 30.5752 -800.8945 -800.8931 -266.0772 71.5657 -16.9725 -4.2889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.12079999999986 AuxInfo=1/0/N:16,17,14,13,12,15,11,9,8,10,18,7,4,3,2,5,6,1/CRV:1.3,2.3,3.3,4.3,6.3,11.3,17.1/rA:32OOOOOO1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s7s8;s4s9;s1s11;s7;s7;s13;s14;s15s16;s5s6s15;s8;s9;s10;s11;s12;s12;s2;s3;s13;s14;s4;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.692564 0.000000 4.255492 2.897134 0.000000 3.053147 4.256431 2.748137 0.000000 6.282701 4.379449 7.272140 8.188765 0.000000 7.169796 5.939541 8.764783 9.168020 2.337186 0.000000 2.357842 2.904301 4.949544 4.628564 4.111934 4.826261 0.000000 2.460397 1.453968 2.435620 2.922517 5.348102 6.626643 2.515401 0.000000 2.922531 2.474162 1.455691 2.373766 6.629045 8.098753 3.872042 1.549976 0.000000 1.440628 2.405724 3.793917 3.568458 5.001580 6.146650 1.512009 1.543605 2.524054 0.000000 2.519686 3.822980 2.494869 1.470878 7.709496 8.961498 4.309730 2.536825 1.541948 2.935869 0.000000 1.486120 4.225269 3.835128 2.516335 7.401114 8.520093 3.727104 2.916684 2.528863 2.438499 1.542153 0.000000 3.626779 2.867933 5.492143 5.732910 2.737296 3.680933 1.374781 3.159046 4.570107 2.476056 5.334958 4.881073 0.000000 2.634500 4.064686 5.763837 4.828104 4.981547 5.091551 1.376418 3.433086 4.726828 2.501948 4.818258 4.108422 2.405476 0.000000 4.747017 4.044675 6.722023 6.845133 2.385851 2.426371 2.402283 4.410750 5.891461 3.775363 6.609214 6.112332 1.404304 2.797550 0.000000 4.029162 4.977337 6.948088 6.095456 4.824751 4.296639 2.404888 4.613581 6.014962 3.792979 6.192919 5.505642 2.802050 1.402645 2.439910 0.000000 4.913579 4.975237 7.375475 7.006364 3.695764 2.887652 2.786252 5.020914 6.518994 4.297316 6.982185 6.380313 2.439787 2.432680 1.417276 1.411087 0.000000 6.118329 4.780146 7.631721 8.128505 1.387356 1.246332 3.787900 5.489858 6.925183 5.008451 7.827337 7.411080 2.534057 4.299434 1.501944 3.809203 2.515323 0.000000 2.716931 2.133472 2.677175 2.572698 5.789308 6.743539 2.737892 1.109628 2.175460 2.178375 2.784436 3.283596 3.517462 3.259838 4.551070 4.351929 4.905948 5.716080 0.000000 3.347847 2.668012 2.051766 3.352664 6.528378 8.231433 4.207177 2.181894 1.105105 2.799336 2.189334 2.844058 4.719268 5.244995 6.104423 6.524559 6.898172 7.009420 3.088100 0.000000 2.127012 2.605509 4.127404 4.325108 4.783877 6.227658 2.120720 2.185367 2.810008 1.111149 3.369124 2.770593 2.630218 3.287098 3.996288 4.462709 4.752180 5.030100 3.097936 2.630007 0.000000 3.454202 4.635679 2.809638 2.137395 8.589352 9.964722 5.340258 3.497219 2.181604 3.903235 1.108918 2.167593 6.315560 5.884932 7.629600 7.271167 8.053313 8.803297 3.818709 2.474906 4.134546 0.000000 2.124791 4.461499 4.211437 3.459580 7.396582 8.708816 4.095531 3.383528 2.849828 2.746119 2.183676 1.109792 5.074530 4.681355 6.365789 6.052212 6.789336 7.556476 4.021469 2.720255 2.615235 2.442312 0.000000 2.052747 5.240876 4.669780 2.764894 8.279885 9.215976 4.409063 3.869288 3.495551 3.328925 2.205207 1.100485 5.668443 4.484269 6.794240 5.827833 6.867579 8.167139 4.025506 3.884109 3.737664 2.601382 1.801166 0.000000 4.427852 0.993693 2.446673 4.356396 5.018363 6.619431 3.855191 2.001886 2.554993 3.267323 4.026546 4.741359 3.806558 4.936480 4.892639 5.827015 5.814343 5.505198 2.480619 2.768292 3.464246 4.710601 4.995705 5.749940 0.000000 4.373706 3.480181 0.996758 2.217202 7.826858 9.118291 5.203433 2.786921 1.993454 4.139553 2.511651 3.952764 5.887221 5.806089 7.037756 6.968157 7.524097 8.040198 2.634139 2.852154 4.679496 2.865106 4.542845 4.612357 3.070636 0.000000 3.974133 2.398004 5.167961 5.890859 2.425242 4.039232 2.115840 3.070462 4.314788 2.620045 5.308683 4.997771 1.090736 3.371493 2.193602 3.891399 3.446630 2.796786 3.691148 4.253712 2.420046 6.188266 5.022849 5.918263 3.288278 5.724629 0.000000 2.163191 4.495478 5.650576 4.221525 6.018561 6.175432 2.095220 3.532580 4.578500 2.627606 4.328175 3.534076 3.356008 1.090515 3.884948 2.209790 3.449754 5.386775 3.246462 5.194299 3.521001 5.362411 4.253936 3.691009 5.298258 5.570075 4.209606 0.000000 3.644164 5.241320 3.530603 0.988500 9.128589 10.041120 5.439155 3.893884 3.239924 4.397604 2.050538 2.910731 6.613626 5.492409 7.696590 6.742331 7.757663 9.023416 3.523468 4.122094 5.126882 2.332784 3.840047 2.803108 5.324791 2.912581 6.816804 4.746051 0.000000 4.629332 5.946882 7.700255 6.535536 5.817640 4.988617 3.386162 5.454827 6.790062 4.655760 6.788927 6.061236 3.893625 2.155058 3.441237 1.092003 2.187902 4.700300 5.056459 7.378447 5.390174 7.857648 6.689988 6.207012 6.757931 7.609785 4.982408 2.547854 7.067833 0.000000 5.980513 5.942594 8.388202 8.020502 4.051826 2.561273 3.880789 6.071009 7.585271 5.391617 8.057339 7.454863 3.424209 3.437620 2.169490 2.195781 1.094823 2.697329 5.903746 7.969336 5.821158 9.134846 7.867974 7.902400 6.736664 8.513779 4.348575 4.384364 8.753374 2.557345 0.000000 7.268671 5.191330 8.061941 9.124480 0.995243 2.465786 5.106701 6.257309 7.496236 5.973068 8.635005 8.360681 3.732005 5.947026 3.267326 5.695461 4.473253 1.979474 6.701451 7.345632 5.705998 9.488469 8.317794 9.255069 5.732950 8.644650 3.370709 6.995593 10.074610 6.642940 4.648732 0.000000 0.8683618 0.2218676 0.1923941 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8286 LenP2D= 27231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.25D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -931.968162688798 -931.948592283354 0.019570405443 -931.895763516335 0.052828767019 -931.959825600702 -0.064062084367 -932.229579925193 -0.269754324490 -932.264055336952 -0.034475411759 -932.277671498711 -0.013616161759 -932.279531300720 -0.001859802010 -932.279740115640 -0.000208814919 -932.279780043642 -0.000039928002 -932.279784119155 -0.000004075514 -932.279620159838 0.000163959317 -932.279619860567 0.000000299271 -932.279620415393 -0.000000554825 -932.279620490982 -0.000000075589 -932.279620525307 -0.000000034326 -932.279620528015 -0.000000002708 -932.279620528190 -0.000000000175 -932.279620528225 -0.000000000035 -932.279620528 19 9.286290006428e+02 -4.953908846675e+03 1.698435029774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19356718e+00 1.11330696e+00 -4.81858761e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007865130 0.003699767 0.005683717 0.006122789 -0.029372802 0.000470519 -0.009840999 -0.022056711 0.023506199 -0.001381153 0.007388898 0.025046402 -0.003239270 -0.030207995 -0.008176310 0.063379503 0.024775248 0.024724329 0.008000889 -0.001154132 -0.000459447 0.000744881 0.004853158 -0.007357720 -0.000492426 0.010539532 -0.014495229 0.000290943 0.011382905 0.003229011 -0.004681971 -0.004331446 -0.016298045 -0.009698812 0.012637491 -0.008659324 -0.005905891 -0.015055982 -0.007689100 -0.017787653 0.005264697 -0.003566490 0.005401188 -0.001292752 0.002214009 0.004676263 0.014684075 0.004809365 0.010811302 0.005243230 0.004039361 -0.049836216 -0.012698236 -0.017854402 -0.005047326 0.006179763 -0.007281189 0.005231119 0.010098303 0.002829078 0.001899626 -0.003830090 0.009997988 0.006951143 -0.000774764 -0.004104638 -0.004668819 -0.001621798 -0.000734300 -0.007030950 -0.008114923 -0.003991357 0.002842371 0.004596847 -0.000705705 0.001409064 0.000935170 -0.006173629 -0.000213569 0.018744961 0.002830478 0.009372124 -0.012903343 -0.000703094 -0.000230571 0.001712128 0.002774308 -0.002636790 -0.005189695 -0.001798175 -0.004815201 -0.003225007 -0.002066520 -0.007490718 0.009093503 -0.000040092 0.063379503 0.012870437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.296310485184 -932.296330873073 -0.000020387890 -932.296330183965 0.000000689109 -932.296331173434 -0.000000989469 -932.296331182931 -0.000000009497 -932.296331200718 -0.000000017787 -932.296331202197 -0.000000001479 -932.296331202328 -0.000000000131 -932.296331202341 -0.000000000013 -932.296331202 9 9.281708808601e+02 -4.929880449373e+03 1.686625921156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13235 0.85936 0.94049 0.93138 0.99880 1.08248 1.34089 0.22539 0.31992 0.45168 1.13229 0.85952 0.93780 0.92526 1.16461 1.00764 1.28291 0.43344 0.26134 0.46841 1.13235 0.85944 0.94641 0.92136 1.25808 1.13274 1.04730 0.46528 0.39127 0.27224 1.13231 0.85954 0.93876 0.92489 1.17881 1.20674 1.06105 0.39357 0.42357 0.35701 1.13233 0.85942 0.95155 0.88918 1.19068 1.03398 1.23071 0.41394 0.25311 0.47080 1.13258 0.85908 0.98265 0.86231 1.07971 1.25442 1.02710 0.21975 0.42569 0.34862 1.15931 0.83088 0.84546 0.70026 1.00431 1.01745 1.03933 0.11379 0.06378 0.33400 1.17441 0.81403 0.74447 0.53001 0.84693 0.78595 0.92877 0.05194 0.00010 0.18234 1.17440 0.81401 0.73865 0.56499 0.85125 0.85686 0.85425 0.05950 0.12844 0.13992 1.17447 0.81395 0.75284 0.58151 0.73708 0.82160 0.96501 -0.02417 0.03689 0.15604 1.17443 0.81412 0.74164 0.57736 0.94475 0.86224 0.74759 0.19104 0.06584 0.01420 1.17443 0.81409 0.74798 0.63051 0.69376 0.96488 0.92614 0.05443 0.19065 0.13304 1.17443 0.81393 0.77344 0.53769 0.86762 0.93194 0.77089 -0.00475 0.14362 0.16138 1.17444 0.81409 0.77695 0.49485 0.99913 0.82789 0.74356 0.08480 0.07586 0.14338 1.17434 0.81392 0.75874 0.47642 0.90024 0.90952 0.80559 -0.10808 -0.10782 0.16459 1.17438 0.81411 0.75906 0.54642 0.89363 0.95081 0.77629 -0.07973 0.14076 0.19489 1.17447 0.81393 0.76835 0.58290 0.97239 0.89075 0.71484 0.13479 0.01488 0.16191 1.17457 0.81392 0.80505 0.20948 0.89083 0.81512 0.75494 0.12036 0.10780 0.14550 0.50854 0.21807 0.51240 0.21283 0.50855 0.21952 0.50945 0.23357 0.50918 0.26296 0.51028 0.23127 0.46687 0.13618 0.47058 0.15445 0.49666 0.14457 0.49900 0.16438 0.47932 0.13859 0.50515 0.21193 0.50122 0.18098 0.46161 0.11746 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.282738 -0.473217 -0.426486 -0.476245 -0.425695 -0.191926 -0.108580 -0.058954 -0.182272 -0.015212 -0.133199 -0.329907 -0.170185 -0.134951 0.212535 -0.170628 -0.229196 0.162415 0.273395 0.274773 0.271924 0.256979 0.227854 0.258441 0.396958 0.374975 0.358771 0.336624 0.382091 0.282923 0.317800 0.420933 1.00000 -1.17569043e+00 1.15960630e+00 -6.63439816e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9883 2.9474 -1.6863 4.5234 -55.0652 -83.6715 -94.7122 -10.5783 1.7293 5.1821 22.7511 -5.8551 -16.8959 -10.5783 1.7293 5.1821 -144.0574 26.6632 21.8581 64.5075 27.7678 -17.4756 -12.5406 -3.7345 18.6105 18.4743 -4455.5698 -1000.6150 -367.0193 -439.0158 -155.9771 -149.6929 60.2625 -34.3454 9.1349 -813.3949 -820.0050 -242.4928 91.4768 -13.2095 1.0001 0 -932.2963312 5.241E-9 2.958E-5 16.9148622,-4.3531574,-12.5617048,-7.8647334,1.285694,3.8527537 C01 [X(C11H14N1O6)] -0.946242 1.3085801 -0.5378862 @ 0.000029409 -0.000053476 -0.000002051 0.000058229 -0.000042937 -0.000028928 0.000025234 -0.000007152 -0.000014171 -0.000027038 -0.000056008 0.000029506 -0.000019203 -0.000000866 -0.000015822 0.000061117 0.000002321 0.000004346 0.000031313 0.000102315 0.000050880 -0.000008232 0.000111044 -0.000007929 0.000001708 0.000013246 -0.000003750 -0.000115256 -0.000012314 0.000010268 0.000030051 0.000019630 -0.000032693 -0.000011176 -0.000009188 0.000025814 0.000051665 -0.000055834 -0.000018032 0.000004326 -0.000005697 -0.000004303 0.000006979 -0.000000599 -0.000010405 0.000030952 -0.000019029 0.000002320 -0.000023523 -0.000001112 0.000005893 -0.000079723 0.000021892 0.000005118 0.000000761 -0.000024143 0.000007168 -0.000007983 -0.000003023 -0.000003643 0.000014026 -0.000008027 -0.000012100 -0.000010922 0.000001719 0.000009508 -0.000003400 0.000001913 0.000002156 0.000003519 0.000013813 -0.000010843 -0.000029324 -0.000016171 0.000019550 -0.000013615 0.000003102 0.000006582 -0.000014943 0.000000378 -0.000006602 -0.000016406 -0.000007123 -0.000004966 0.000007649 0.000031447 -0.000007441 -0.000000458 0.000002673 0.000008205 0.000004911 0.000000961 -0.000002695 0.000019353 -0.000003752 -0.000000940 242.12079999999986 AuxInfo=1/0/N:16,17,14,13,12,15,11,9,8,10,18,7,4,3,2,5,6,1/CRV:1.3,2.3,3.3,4.3,6.3,11.3,17.1/rA:32OOOOOO1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s7s8;s4s9;s1s11;s7;s7;s13;s14;s15s16;s5s6s15;s8;s9;s10;s11;s12;s12;s2;s3;s13;s14;s4;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000192139 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H14NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.12079999999986 1 1 AuxInfo=1/0/N:16,17,14,13,12,15,11,9,8,10,18,7,4,3,2,5,6,1/CRV:1.3,2.3,3.3,4.3,6.3,11.3,17.1/rA:32OOOOOO1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s7s8;s4s9;s1s11;s7;s7;s13;s14;s15s16;s5s6s15;s8;s9;s10;s11;s12;s12;s2;s3;s13;s14;s4;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27680.inp" -scrdir="/scratch/" chk=000192139-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000192139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000034 0.030825 0.010189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.023268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1382.7872935911 208 488 208 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.12079999999986 AuxInfo=1/0/N:16,17,14,13,12,15,11,9,8,10,18,7,4,3,2,5,6,1/CRV:1.3,2.3,3.3,4.3,6.3,11.3,17.1/rA:32OOOOOO1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s7s8;s4s9;s1s11;s7;s7;s13;s14;s15s16;s5s6s15;s8;s9;s10;s11;s12;s12;s2;s3;s13;s14;s4;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.692564 0.000000 4.255492 2.897134 0.000000 3.053148 4.256431 2.748137 0.000000 6.282701 4.379449 7.272141 8.188766 0.000000 7.169796 5.939541 8.764782 9.168020 2.337185 0.000000 2.357842 2.904301 4.949544 4.628564 4.111935 4.826261 0.000000 2.460397 1.453968 2.435620 2.922517 5.348103 6.626643 2.515401 0.000000 2.922532 2.474161 1.455690 2.373766 6.629045 8.098752 3.872041 1.549976 0.000000 1.440628 2.405724 3.793917 3.568458 5.001581 6.146650 1.512009 1.543605 2.524054 0.000000 2.519686 3.822980 2.494869 1.470879 7.709496 8.961498 4.309730 2.536825 1.541948 2.935868 0.000000 1.486120 4.225269 3.835128 2.516336 7.401115 8.520093 3.727104 2.916684 2.528864 2.438499 1.542153 0.000000 3.626779 2.867933 5.492143 5.732911 2.737296 3.680933 1.374782 3.159046 4.570107 2.476057 5.334958 4.881073 0.000000 2.634501 4.064686 5.763837 4.828104 4.981548 5.091551 1.376418 3.433086 4.726828 2.501949 4.818258 4.108422 2.405476 0.000000 4.747017 4.044676 6.722023 6.845134 2.385851 2.426370 2.402283 4.410750 5.891461 3.775364 6.609214 6.112333 1.404304 2.797550 0.000000 4.029162 4.977337 6.948088 6.095457 4.824751 4.296639 2.404888 4.613581 6.014962 3.792980 6.192919 5.505642 2.802049 1.402645 2.439910 0.000000 4.913579 4.975237 7.375475 7.006364 3.695764 2.887653 2.786252 5.020914 6.518994 4.297317 6.982185 6.380313 2.439787 2.432679 1.417276 1.411086 0.000000 6.118329 4.780147 7.631722 8.128506 1.387356 1.246332 3.787901 5.489858 6.925183 5.008452 7.827338 7.411081 2.534057 4.299434 1.501944 3.809203 2.515323 0.000000 2.716931 2.133472 2.677175 2.572699 5.789309 6.743539 2.737891 1.109627 2.175459 2.178375 2.784436 3.283596 3.517462 3.259838 4.551070 4.351929 4.905948 5.716080 0.000000 3.347847 2.668012 2.051766 3.352665 6.528379 8.231432 4.207177 2.181894 1.105106 2.799335 2.189334 2.844058 4.719268 5.244996 6.104424 6.524559 6.898172 7.009421 3.088100 0.000000 2.127012 2.605509 4.127404 4.325109 4.783878 6.227658 2.120721 2.185368 2.810008 1.111149 3.369124 2.770593 2.630219 3.287099 3.996289 4.462709 4.752180 5.030101 3.097936 2.630007 0.000000 3.454202 4.635679 2.809638 2.137395 8.589353 9.964722 5.340259 3.497219 2.181605 3.903235 1.108919 2.167594 6.315560 5.884933 7.629601 7.271167 8.053313 8.803298 3.818709 2.474906 4.134546 0.000000 2.124791 4.461499 4.211438 3.459581 7.396582 8.708816 4.095531 3.383528 2.849829 2.746119 2.183676 1.109793 5.074530 4.681355 6.365789 6.052212 6.789336 7.556476 4.021469 2.720255 2.615234 2.442313 0.000000 2.052747 5.240876 4.669780 2.764894 8.279886 9.215976 4.409063 3.869288 3.495552 3.328925 2.205207 1.100484 5.668443 4.484269 6.794240 5.827832 6.867579 8.167139 4.025506 3.884110 3.737665 2.601383 1.801166 0.000000 4.427852 0.993692 2.446673 4.356396 5.018363 6.619430 3.855191 2.001885 2.554993 3.267323 4.026546 4.741359 3.806558 4.936480 4.892639 5.827015 5.814343 5.505198 2.480619 2.768292 3.464246 4.710602 4.995705 5.749940 0.000000 4.373706 3.480180 0.996759 2.217202 7.826858 9.118291 5.203433 2.786921 1.993454 4.139553 2.511651 3.952764 5.887221 5.806089 7.037756 6.968157 7.524096 8.040198 2.634139 2.852154 4.679496 2.865106 4.542846 4.612357 3.070636 0.000000 3.974133 2.398003 5.167960 5.890859 2.425243 4.039232 2.115840 3.070462 4.314788 2.620045 5.308683 4.997771 1.090736 3.371494 2.193602 3.891399 3.446631 2.796786 3.691148 4.253711 2.420046 6.188266 5.022849 5.918263 3.288277 5.724628 0.000000 2.163192 4.495478 5.650576 4.221525 6.018561 6.175431 2.095220 3.532580 4.578500 2.627606 4.328175 3.534077 3.356008 1.090514 3.884948 2.209790 3.449753 5.386775 3.246462 5.194299 3.521001 5.362412 4.253936 3.691009 5.298257 5.570075 4.209606 0.000000 3.644165 5.241320 3.530603 0.988500 9.128590 10.041120 5.439156 3.893884 3.239924 4.397604 2.050538 2.910731 6.613627 5.492409 7.696591 6.742331 7.757663 9.023417 3.523468 4.122094 5.126882 2.332783 3.840048 2.803108 5.324791 2.912581 6.816804 4.746052 0.000000 4.629332 5.946882 7.700255 6.535536 5.817641 4.988618 3.386162 5.454827 6.790062 4.655760 6.788926 6.061236 3.893625 2.155058 3.441237 1.092003 2.187902 4.700301 5.056459 7.378447 5.390174 7.857648 6.689987 6.207011 6.757930 7.609784 4.982408 2.547853 7.067833 0.000000 5.980514 5.942594 8.388202 8.020503 4.051826 2.561272 3.880789 6.071009 7.585271 5.391618 8.057339 7.454864 3.424209 3.437621 2.169490 2.195782 1.094823 2.697329 5.903746 7.969336 5.821158 9.134847 7.867974 7.902400 6.736663 8.513779 4.348576 4.384364 8.753374 2.557346 0.000000 7.268671 5.191330 8.061941 9.124480 0.995242 2.465785 5.106701 6.257309 7.496235 5.973068 8.635004 8.360681 3.732004 5.947026 3.267325 5.695460 4.473254 1.979473 6.701451 7.345631 5.705997 9.488469 8.317793 9.255069 5.732949 8.644649 3.370709 6.995593 10.074610 6.642940 4.648731 0.000000 C11H14NO6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.12079999999986 AuxInfo=1/0/N:16,17,14,13,12,15,11,9,8,10,18,7,4,3,2,5,6,1/CRV:1.3,2.3,3.3,4.3,6.3,11.3,17.1/rA:32OOOOOO1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s7s8;s4s9;s1s11;s7;s7;s13;s14;s15s16;s5s6s15;s8;s9;s10;s11;s12;s12;s2;s3;s13;s14;s4;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8683617 0.2218676 0.1923941 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8286 LenP2D= 27231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.25D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -931.988540415957 -931.959292662630 0.029247753326 -931.878050511660 0.081242150970 -931.933650250429 -0.055599738769 -932.246490747842 -0.312840497413 -932.277393541083 -0.030902793241 -932.293707150615 -0.016313609532 -932.296063564719 -0.002356414104 -932.296290149456 -0.000226584737 -932.296333199473 -0.000043050017 -932.296337217160 -0.000004017687 -932.296333848771 0.000003368389 -932.296333500071 0.000000348700 -932.296334155621 -0.000000655550 -932.296334296377 -0.000000140756 -932.296334364997 -0.000000068620 -932.296334367739 -0.000000002742 -932.296334367922 -0.000000000184 -932.296334367984 -0.000000000062 -932.296334367987 -0.000000000003 -932.296334368 20 9.281709013529e+02 -4.929880420068e+03 1.686625890756e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811810. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.54D-15 1.01D-09 XBig12= 3.46D+02 7.97D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.54D-15 1.01D-09 XBig12= 1.62D+02 3.17D+00. 96 vectors produced by pass 2 Test12= 9.54D-15 1.01D-09 XBig12= 5.61D-01 1.27D-01. 96 vectors produced by pass 3 Test12= 9.54D-15 1.01D-09 XBig12= 3.95D-04 2.08D-03. 74 vectors produced by pass 4 Test12= 9.54D-15 1.01D-09 XBig12= 6.33D-08 2.60D-05. 7 vectors produced by pass 5 Test12= 9.54D-15 1.01D-09 XBig12= 5.79D-12 3.87D-07. 2 vectors produced by pass 6 Test12= 9.54D-15 1.01D-09 XBig12= 1.31D-15 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 467 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.458 2.803 140.836 9.405 -13.392 93.629 330.884 -0.818 268.170 30.181 -45.023 165.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2158.900S 2017-10-19T09:57:53.000+02:00 -18.94403 -18.93652 -18.90550 -18.90181 -18.90112 -18.88824 -14.26711 -10.17882 -10.16322 -10.13293 -10.13110 -10.10504 -10.10148 -10.10132 -10.09855 -10.09806 -10.09375 -10.09194 -1.15241 -1.13376 -1.08976 -1.08336 -1.07532 -1.07126 -1.04947 -0.93478 -0.89620 -0.85824 -0.85357 -0.79642 -0.77232 -0.74722 -0.73287 -0.70242 -0.67920 -0.66027 -0.64261 -0.61776 -0.61480 -0.61101 -0.60056 -0.59247 -0.57345 -0.57092 -0.56167 -0.54961 -0.54365 -0.54086 -0.53177 -0.52093 -0.51488 -0.50382 -0.49914 -0.48970 -0.46806 -0.44913 -0.44446 -0.44022 -0.42449 -0.41988 -0.40973 -0.40732 -0.38374 -0.37199 -0.37014 -0.36434 -0.34753 -0.26230 -0.24410 -0.16428 -0.11921 -0.10499 -0.09471 -0.08153 -0.07881 -0.06256 -0.05043 -0.03933 -0.03344 -0.02826 -0.02010 -0.01321 -0.00764 -0.00073 0.00180 0.00719 0.01688 0.01822 0.02120 0.02982 0.04516 0.05040 0.05325 0.05620 0.06639 0.07542 0.08753 0.09740 0.10469 0.10702 0.11569 0.12215 0.14328 0.14523 0.15460 0.16895 0.17670 0.18288 0.18730 0.19465 0.20532 0.21350 0.21993 0.22627 0.23065 0.23511 0.23741 0.25338 0.25866 0.26457 0.27658 0.28197 0.29032 0.30004 0.30475 0.31726 0.33317 0.34470 0.35920 0.39644 0.40587 0.41346 0.41868 0.44596 0.45249 0.46263 0.48272 0.49567 0.50245 0.52586 0.53185 0.54832 0.55514 0.59211 0.61689 0.63318 0.64673 0.66110 0.67280 0.68268 0.70004 0.70906 0.71444 0.71871 0.74634 0.76272 0.77468 0.78482 0.80027 0.81329 0.81901 0.82430 0.82919 0.84363 0.86141 0.87393 0.89406 0.92004 0.93282 0.93576 0.95317 0.97439 1.01941 1.03257 1.05901 1.06112 1.07770 1.10268 1.17544 1.19874 1.23970 1.24298 1.29755 1.34513 1.46024 1.50796 1.59070 1.59893 1.63001 1.73749 22.12941 22.28633 22.29416 22.36184 22.38205 22.41643 22.42442 22.48139 22.49376 22.50850 22.55616 31.28926 41.32757 41.34902 41.38555 41.39525 41.40599 41.44959 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.282758 -0.473191 -0.426486 -0.476252 -0.425694 -0.191927 -0.108522 -0.059068 -0.182234 -0.015083 -0.133238 -0.329888 -0.170262 -0.135033 0.212527 -0.170610 -0.229150 0.162404 0.273424 0.274754 0.271913 0.256992 0.227843 0.258446 0.396958 0.374978 0.358769 0.336624 0.382097 0.282923 0.317812 0.420932 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O N C C C C C C C C C C C -0.282758 -0.076233 -0.051508 -0.094155 -0.004762 -0.191927 -0.108522 0.214357 0.092520 0.256831 0.123754 0.156401 0.188507 0.201591 0.212527 0.112312 0.088662 0.162404 1.00000 9.52063308e-01 1.32971670e+00 4.71796439e-01 1.99458358e+02 2.80299249e+00 1.40835991e+02 9.40497303e+00 -1.33915306e+01 9.36285339e+01 -3.9901 -0.0004 0.0006 0.0008 5.6395 8.8888 31.9649 46.1758 55.9730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6972 46.1534 55.9485 81.4577 111.3979 126.4683 166.2853 195.7156 225.5019 233.9351 253.3119 260.0554 297.1912 313.1074 363.6131 368.1338 382.2063 399.6178 414.6678 435.2839 453.0919 489.4475 517.6164 532.3842 567.0604 604.1076 605.5978 628.5050 635.8728 686.7803 719.8145 720.9807 765.2795 830.6407 843.9213 876.4567 885.8706 911.2771 930.5312 981.3409 993.9273 1004.0765 1013.1970 1026.4101 1026.8924 1036.6509 1048.7563 1050.4876 1077.4666 1095.1092 1113.1545 1129.6692 1173.6276 1181.1336 1196.0249 1211.7612 1227.5435 1246.7037 1272.0136 1283.4920 1291.3203 1304.6607 1321.9943 1341.2225 1348.0067 1358.0296 1374.0022 1374.2133 1383.1123 1385.3242 1437.4017 1451.0912 1485.8225 1578.1635 1620.8338 1662.7895 2977.3988 2982.1245 3001.1636 3005.0521 3050.7619 3112.3444 3171.7541 3196.5589 3213.2290 3219.4911 3487.1079 3531.3167 3533.2977 3600.1418 5.6223 7.3578 8.3771 6.3873 6.3827 5.5608 4.6284 5.1217 5.0586 4.9182 6.0060 4.6985 6.1681 1.3372 2.4338 3.5789 4.6680 4.5118 3.0825 2.2056 1.6249 6.1667 4.0812 4.3060 1.1524 2.7999 4.5761 1.4261 5.2427 2.5695 3.7434 5.8044 5.1641 4.1392 1.4741 4.3646 2.1759 3.4984 1.6513 1.4079 2.7451 2.7753 5.4087 1.8088 1.9255 3.1927 4.7489 3.6022 3.9130 2.4152 1.6509 1.8850 1.4781 1.7951 1.2029 1.3230 1.1718 1.2241 1.2975 1.3838 1.3910 1.6546 1.4383 2.6297 1.4157 1.2745 1.4932 1.7404 1.6375 1.2888 2.5058 1.0869 2.5599 6.0134 5.8738 9.7353 1.0839 1.0686 1.0850 1.0850 1.0863 1.0983 1.0932 1.0946 1.0956 1.0989 1.0649 1.0650 1.0657 1.0674 0.0033 0.0092 0.0154 0.0250 0.0467 0.0524 0.0754 0.1156 0.1516 0.1586 0.2271 0.1872 0.3210 0.0772 0.1896 0.2858 0.4018 0.4245 0.3123 0.2462 0.1965 0.8704 0.6443 0.7191 0.2183 0.6020 0.9888 0.3319 1.2489 0.7140 1.1428 1.7777 1.7819 1.6826 0.6186 1.9754 1.0061 1.7117 0.8424 0.7988 1.5978 1.6485 3.2714 1.1228 1.1963 2.0215 3.0775 2.3420 2.6765 1.7066 1.2053 1.4173 1.1995 1.4755 1.0138 1.1445 1.0404 1.1210 1.2369 1.3431 1.3666 1.6594 1.4810 2.7871 1.5156 1.3849 1.6609 1.9364 1.8457 1.4572 3.0504 1.3484 3.3298 8.8242 9.0918 15.8589 5.6613 5.5989 5.7577 5.7729 5.9568 6.2682 6.4797 6.5895 6.6649 6.7107 7.6293 7.8245 7.8386 8.1508 0.5674 0.0882 3.1442 2.5359 3.4384 1.5749 2.1752 4.6222 4.1517 2.3867 13.2010 24.5814 10.4392 84.7464 15.3868 5.6299 15.4110 5.9067 6.2625 47.5521 38.0446 5.8045 1.4328 6.5066 233.8073 26.6838 31.7152 143.4455 25.1462 13.5101 93.4586 18.4493 30.1346 15.4216 30.6231 41.4383 2.8620 7.9616 9.2350 2.1641 47.5456 38.1321 5.9532 32.6799 39.7783 251.9644 37.1085 60.6961 78.6755 79.9145 26.7855 54.1397 33.9984 36.3568 7.7478 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